FT-IR, FT-Raman, NMR and UV–vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid

Karabacak, M.; Cinar, Zeliha; Kurt, Mustafa; Sudha, S.; Sundaraganesan, N.

doi:10.1016/j.saa.2011.09.058

Cited by 115 publications

(40 citation statements)

References 32 publications

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“…In our study, the vibrations observed at 1486-1079 cm -1 are calculated to occur at 1480-1104 cm -1 and are characterized as C-H bending vibrations in plane. All these results are in good agreement with the associated literature [30,31,33,34].…”

Section: Theoretical and Experimental Molecular Structure Parameterssupporting

confidence: 92%

Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

Çoruh

Ustabaş

Akçay

et al. 2016

Maced. J. Chem. Chem. Eng.

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In this study, 4-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile was synthesized and its molecular structure was characterized by means of FT-IR and X-ray diffraction methods. The crystal is monoclinic and belongs to the P21/n space group. There are three weak intermolecular C-H…N type hydrogen bonds in the molecular structure. The geometrical parameters, vibration frequencies, HOMO-LUMO energies, and molecular electrostatic potential (MEP) map of the compound (3) in ground state were calculated by using density functional theory (DFT/B3LYP) with the 6-311G(d) basis set. Calculated geometrical parameters were compared with X-ray diffraction geometric parameters. On the other hand, theoretical and experimental FT-IR results were also compared.Keywords: crystal structure; 1,2,4-triazole; DFT calculations; molecular electrostatic potential; frontier orbitals ЕКСПЕРИМЕНТАЛНИ И ТЕОРЕТСКИ ИСПИТУВАЊА НА 4-[(4-МЕТИЛ-5-ФЕНИЛ-4H1,2,4-ТРИАЗОЛ-3-ИЛ)СУЛФАНИЛ]БЕНЗЕН-1,2-ДИКАРБОНИТРИЛВо ова истражување беше синтетизиран 4-[(4-метил-5-фенил-4Н1,2,4-триазол-3-ил)сул-фанил]бензен-1,2-дикарбонитрил, а неговата структура беше карактеризирана со помош на FT-IR и рендгенска дифракција. Кристалот е моноклиничен и припаѓа на просторната група P21/n. Во молекулската структура постојат три слаби интермолекулски водородни врски од типот на C-H…N. Геометриските параметри, вибрациските фреквенции, енергиите на HOMO-LUMO и мапата на молекулскиот електростатички потенцијал (MEP) на соединението (3) во основна состојба беа пресметани со теоријата на функционалот на густината (DFT/B3LYP) и основен сет 6-311G(d). Пресметаните геометриски параметри беа споредени со геометриските параметри добиени со рендгенската дифракција. Исто така беа споредени и теоретските и експерименталните резултати добиени со FT-IR.Клучни зборови: кристална структура; 1,2,4-триазол; DFT пресметки; молекулски електростатички потенцијал; гранични орбитали U. Çoruh, R. Ustabaş, H. T. Akçay, E. Menteşe, E. M. V. Lopez Maced.

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Section: Theoretical and Experimental Molecular Structure Parameterssupporting

confidence: 92%

Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

Çoruh

Ustabaş

Akçay

et al. 2016

Maced. J. Chem. Chem. Eng.

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“…In this study, the optimized structures of 2A4ClBA and 4A2ClBA are used to calculate the NMR spectra using the DFT/B3LYP method with 6-311++G(d,p) level using the GIAO method. The result in Table II shows that the range of 13 C NMR chemical shift of the typical organic molecule usually is > 100 ppm, which ensures reliable interpretation of spectroscopic parameters [27,28]. In this study, 13 C NMR chemical shifts in the ring for the title molecules are > 100 ppm, as expected.…”

Section: Nmr Analysissupporting

confidence: 81%

Identification of Structural and Spectral Features of 2-Amino 4-Chlorobenzoic Acid and 4-Amino 2-Chlorobenzoic Acid: A Comparative Experimental and DFT Study

Kınaytürk

Oturak

2016

Acta Phys. Pol. A

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The structure and spectroscopic data of the molecules in the ground state were calculated using density functional theory employing B3LYP/6-311++G(d,p) basis set. The dipol moment, linear polarizability and first hyperpolarizability values were also computed using the same basis set. A study on the electronic properties, such as HOMO-LUMO energies, were performed by time-dependent density functional theory approach. A detailed description of spectroscopic behaviour of compounds was given based on the comparison of experimental data and theoretical computations.

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“…In this study, the optimized structure of ATHBTCN is used to calculate the NMR spectra by the DFT/B3LYP method with 6-311++G(d,p) level using the GIAO method. The result in Table III shows that the range of 13 C NMR chemical shift of the typical organic molecule usually is > 100 ppm which ensures a reliable interpretation of spectroscopic parameters [36,37]. In this study, 13 C NMR chemical shifts in the ring of the title molecule are > 100 ppm, as was expected.…”

Section: Nmr Analysissupporting

confidence: 80%

Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile

et al. 2017

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Vibrational frequencies of 2- 5,6,Thiophene-3-Carbonitrile were calculated using density functional (DFT/B3YLP) method with 6-311++G(d,p) basis set by Gaussian 09. The assignments of the vibrational frequencies have been done by potential energy distribution analysis, using VEDA 4 software. The density functional theory and time dependent density functional theory methods have been used to study the electronic properties of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile. Isotropic chemical shifts were calculated using the gauge-invariant atomic orbital method. All computed spectroscopic properties were compared with experimental ones. The simulated spectra of the molecule show excellent agreement with the experimental spectra.

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FT-IR, FT-Raman, NMR and UV–vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid

Cited by 115 publications

References 32 publications

Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

Experimental and theoretical studies of 4-[(4-methyl-5-phenyl- 4H1,2,4-triazol-3-yl)sulfanyl]benzene-1,2-dicarbonitrile

Identification of Structural and Spectral Features of 2-Amino 4-Chlorobenzoic Acid and 4-Amino 2-Chlorobenzoic Acid: A Comparative Experimental and DFT Study

Experimental and Quantum Chemical Calculations of 2-Amino-4,5,6,7-Tetrahydrobenzo[b]Thiophene-3-Carbonitrile

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